DOI: 10.14469/hpc/8196 Metadata

Created: 2021-05-10 12:46

Last modified: 2021-05-13 17:45

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian calculations

Files

Filename	Size	Type	Description
HAQLET.fchk	8MB	chemical/x-gaussian-checkpoint	Gaussian checkpoint file
HAQLET.log	872KB	chemical/x-gaussian-log	Gaussian log file with NBO analysis
HAQLET_mo27.xyz	1KB	chemical/x-xyz	Coordinate files for NBO orbitals
HAQLET_mo59.xyz	1KB	chemical/x-xyz	Coordinate files for NBO orbitals
HAQLET_mo66.xyz	1KB	chemical/x-xyz	Coordinate files for NBO orbitals
HAQLET_mo67.xyz	1KB	chemical/x-xyz	Coordinate files for NBO orbitals
HAQLET_mo71.xyz	1KB	chemical/x-xyz	Coordinate files for NBO orbitals
HAQLET_mo72.xyz	1KB	chemical/x-xyz	Coordinate files for NBO orbitals
HAQLET_mo27.jvxl	4KB	chemical/x-jvxl	Isosurface files for NBO orbitals
HAQLET_mo59.jvxl	9KB	chemical/x-jvxl	Isosurface files for NBO orbitals
HAQLET_mo66.jvxl	8KB	chemical/x-jvxl	Isosurface files for NBO orbitals
HAQLET_mo67.jvxl	8KB	chemical/x-jvxl	Isosurface files for NBO orbitals
HAQLET_mo71.jvxl	5KB	chemical/x-jvxl	Isosurface files for NBO orbitals
HAQLET_mo72.jvxl	5KB	chemical/x-jvxl	Isosurface files for NBO orbitals
HAQLET.gjf	9KB	chemical/x-gaussian-input	Gaussian input file
L3FeN.svg	13KB	image/svg+xml	Molecule diagram
HAQLET_mo27.png	88KB	image/png	Orbital image files
HAQLET_mo59.png	96KB	image/png	Orbital image files
HAQLET_mo66.png	81KB	image/png	Orbital image files
HAQLET_mo67.png	50KB	image/png	Orbital image files
HAQLET_mo71.png	75KB	image/png	Orbital image files
HAQLET_mo72.png	73KB	image/png	Orbital image files
M...N.cif	470KB	chemical/x-cif	Search for L2X2M-N

Member of collection / collaboration

DOI	Description
10.14469/hpc/177	Computation data for Henry Rzepa's blog

Subject Keywords

Keyword	Value
inchi	InChI=1S/C9H10BN6.Fe.N/c1-4-14(7-11-1)10(15-5-2-12-8-15)16-6-3-13-9-16;;/h1-6,10-13H;;
inchikey	JVUWEYLOWXRVAA-UHFFFAOYSA-N

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